#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211463
loop_
_publ_author_name
'Rosokha, Sergiy V.'
'Stern, Charlotte L.'
'Ritzert, Jeremy T.'
_publ_section_title
;
 π-Bonded molecular wires: self-assembly of mixed-valence cation-radical
 stacks within the nanochannels formed by inert
 tetrakis[3,5-bis(trifluoromethyl)phenyl]borate anions
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10638
_journal_paper_doi               10.1039/c3ce41719k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C5 H6 S2), C32 H12 B F24'
_chemical_formula_sum            'C42 H24 B F24 S4'
_chemical_formula_weight         1123.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-06-10
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                109.9752(13)
_cell_angle_beta                 90.7942(13)
_cell_angle_gamma                97.8496(13)
_cell_formula_units_Z            2
_cell_length_a                   12.8081(3)
_cell_length_b                   13.7618(4)
_cell_length_c                   13.8612(4)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.43
_cell_volume                     2269.90(11)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            125025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.180
_diffrn_reflns_theta_min         1.593
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0698 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.9283.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0420P)²+1.5022P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9950
_reflns_number_total             13376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41719k.txt
_cod_data_source_block           n2788a
_cod_database_code               7211463
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C20(H20), C22(H22), C24(H24), C28(H28),
 C30(H30), C32(H32), C36(H36), C38(H38), C40(H40)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.863
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11561(5) 0.57766(4) 0.12780(4) 0.04376(13) Uani 1 1 d . . . . .
S2 S 0.10414(4) 0.38256(3) -0.03981(3) 0.02979(10) Uani 1 1 d . . . . .
C1 C 0.04698(15) 0.49155(13) 0.01855(13) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.21836(18) 0.50649(17) 0.12552(16) 0.0411(5) Uani 1 1 d . . . . .
C3 C 0.21289(16) 0.41522(15) 0.04682(15) 0.0332(4) Uani 1 1 d . . . . .
C4 C 0.3043(3) 0.5545(2) 0.2098(2) 0.0684(8) Uani 1 1 d . . . . .
H4A H 0.3527 0.6077 0.1937 0.103 Uiso 1 1 calc R U . . .
H4B H 0.3433 0.5002 0.2158 0.103 Uiso 1 1 calc R U . . .
H4C H 0.2731 0.5872 0.2750 0.103 Uiso 1 1 calc R U . . .
C5 C 0.29041(18) 0.33936(17) 0.02482(18) 0.0428(5) Uani 1 1 d . . . . .
H5A H 0.2525 0.2683 0.0086 0.064 Uiso 1 1 calc R U . . .
H5B H 0.3393 0.3567 0.0853 0.064 Uiso 1 1 calc R U . . .
H5C H 0.3302 0.3435 -0.0339 0.064 Uiso 1 1 calc R U . . .
S3 S 0.06719(3) 0.47314(3) 0.63149(3) 0.02415(9) Uani 1 1 d . . . . .
S4 S -0.00345(3) 0.33264(3) 0.42618(3) 0.02550(9) Uani 1 1 d . . . . .
C6 C 0.01320(13) 0.45832(13) 0.51235(12) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.08378(13) 0.34354(13) 0.60270(13) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.05158(13) 0.27807(13) 0.50685(13) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.12917(14) 0.31409(14) 0.68695(13) 0.0276(3) Uani 1 1 d . . . . .
H9A H 0.1642 0.3772 0.7413 0.041 Uiso 1 1 calc R U . . .
H9B H 0.1807 0.2668 0.6593 0.041 Uiso 1 1 calc R U . . .
H9C H 0.0724 0.2790 0.7154 0.041 Uiso 1 1 calc R U . . .
C10 C 0.05713(16) 0.16357(14) 0.46517(15) 0.0327(4) Uani 1 1 d . . . . .
H10A H -0.0068 0.1250 0.4804 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1192 0.1493 0.4972 0.049 Uiso 1 1 calc R U . . .
H10C H 0.0626 0.1413 0.3905 0.049 Uiso 1 1 calc R U . . .
F1 F 0.53515(11) 0.42033(10) 0.10365(11) 0.0518(4) Uani 1 1 d . . . . .
F2 F 0.59616(17) 0.57972(10) 0.19106(13) 0.0791(6) Uani 1 1 d . . . . .
F3 F 0.69966(11) 0.47318(13) 0.11854(11) 0.0595(4) Uani 1 1 d . . . . .
F4 F 0.69056(13) 0.67671(9) 0.55225(10) 0.0561(4) Uani 1 1 d . . . . .
F5 F 0.76511(9) 0.56838(10) 0.59891(10) 0.0471(3) Uani 1 1 d . . . . .
F6 F 0.59975(9) 0.56917(9) 0.61168(9) 0.0377(3) Uani 1 1 d . . . . .
F7 F 0.53425(11) -0.17311(9) -0.00147(10) 0.0453(3) Uani 1 1 d . . . . .
F8 F 0.47473(14) -0.21563(9) 0.12255(9) 0.0575(4) Uani 1 1 d . . . . .
F9 F 0.36881(11) -0.21281(10) 0.00388(11) 0.0590(4) Uani 1 1 d . . . . .
F10 F 0.18527(10) 0.11068(13) 0.24560(13) 0.0626(4) Uani 1 1 d . . . . .
F11 F 0.19628(11) 0.09448(12) 0.08708(11) 0.0598(4) Uani 1 1 d . . . . .
F12 F 0.26190(10) 0.23693(10) 0.20514(10) 0.0467(3) Uani 1 1 d . . . . .
F13 F 0.38795(17) 0.23519(13) 0.6632(2) 0.0479(9) Uani 0.707(5) 1 d . . P A 1
F14 F 0.33018(14) 0.1086(3) 0.52754(14) 0.0542(10) Uani 0.707(5) 1 d . . P A 1
F15 F 0.39477(14) 0.08062(18) 0.6558(2) 0.0396(7) Uani 0.707(5) 1 d . . P A 1
F16 F 0.87110(9) 0.23334(11) 0.65738(9) 0.0476(3) Uani 1 1 d . . . . .
F17 F 0.83739(12) 0.06800(12) 0.60001(12) 0.0617(4) Uani 1 1 d . . . . .
F18 F 0.77479(11) 0.15702(15) 0.74146(10) 0.0675(5) Uani 1 1 d . . . . .
F19 F 0.9810(10) 0.3274(3) 0.1491(6) 0.070(3) Uani 0.59(2) 1 d . . P B 1
F20 F 1.0276(6) 0.1868(7) 0.0481(7) 0.066(2) Uani 0.59(2) 1 d . . P B 1
F21 F 0.8859(6) 0.2323(8) 0.0185(5) 0.0641(19) Uani 0.59(2) 1 d . . P B 1
F22 F 0.99953(10) -0.08432(11) 0.19857(12) 0.0526(4) Uani 1 1 d . . . . .
F23 F 0.90676(11) -0.06463(9) 0.32842(9) 0.0419(3) Uani 1 1 d . . . . .
F24 F 0.83680(11) -0.15272(8) 0.17830(10) 0.0458(3) Uani 1 1 d . . . . .
C11 C 0.63679(12) 0.31514(11) 0.33574(12) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.61923(12) 0.34842(12) 0.25277(13) 0.0205(3) Uani 1 1 d . . . . .
H12 H 0.6040 0.2975 0.1859 0.025 Uiso 1 1 calc R U . . .
C13 C 0.62339(13) 0.45341(12) 0.26494(14) 0.0243(3) Uani 1 1 d . . . . .
C14 C 0.64208(13) 0.53038(12) 0.36161(14) 0.0264(4) Uani 1 1 d . . . . .
H14 H 0.6437 0.6021 0.3703 0.032 Uiso 1 1 calc R U . . .
C15 C 0.65824(13) 0.49940(12) 0.44457(13) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.65661(13) 0.39417(12) 0.43199(12) 0.0210(3) Uani 1 1 d . . . . .
H16 H 0.6694 0.3757 0.4907 0.025 Uiso 1 1 calc R U . . .
C17 C 0.61231(17) 0.48190(14) 0.17095(16) 0.0364(4) Uani 1 1 d . . . . .
C18 C 0.67792(14) 0.57833(13) 0.55075(15) 0.0302(4) Uani 1 1 d . . . . .
C19 C 0.53684(12) 0.11861(11) 0.23971(11) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.53834(12) 0.01420(12) 0.17927(11) 0.0189(3) Uani 1 1 d . . . . .
H20 H 0.6023 -0.0139 0.1776 0.023 Uiso 1 1 calc R U . . .
C21 C 0.44929(13) -0.05015(12) 0.12134(11) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.35509(14) -0.01237(13) 0.11984(12) 0.0252(3) Uani 1 1 d . . . . .
H22 H 0.2943 -0.0562 0.0804 0.030 Uiso 1 1 calc R U . . .
C23 C 0.35189(13) 0.09164(13) 0.17776(12) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.44023(13) 0.15536(12) 0.23625(12) 0.0200(3) Uani 1 1 d . . . . .
H24 H 0.4353 0.2261 0.2752 0.024 Uiso 1 1 calc R U . . .
C25 C 0.45664(15) -0.16201(13) 0.06186(13) 0.0272(4) Uani 1 1 d . . . . .
C26 C 0.25007(15) 0.13333(16) 0.17869(15) 0.0343(4) Uani 1 1 d . . . . .
C27 C 0.62617(12) 0.17415(11) 0.42863(11) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.52649(12) 0.16281(11) 0.46762(11) 0.0182(3) Uani 1 1 d . . . . .
H28 H 0.4658 0.1633 0.4277 0.022 Uiso 1 1 calc R U . . .
C29 C 0.51325(12) 0.15091(11) 0.56225(12) 0.0192(3) Uani 1 1 d . . . . .
C30 C 0.59922(14) 0.14705(13) 0.62240(12) 0.0236(3) Uani 1 1 d . . . . .
H30 H 0.5901 0.1363 0.6861 0.028 Uiso 1 1 calc R U . . .
C31 C 0.69847(13) 0.15937(13) 0.58633(12) 0.0237(3) Uani 1 1 d . . . . .
C32 C 0.71150(13) 0.17423(12) 0.49236(11) 0.0199(3) Uani 1 1 d . . . . .
H32 H 0.7810 0.1848 0.4710 0.024 Uiso 1 1 calc R U . . .
C33 C 0.40519(14) 0.14350(12) 0.60084(12) 0.0225(3) Uani 1 1 d . . . . .
C34 C 0.79372(15) 0.15295(17) 0.64610(14) 0.0354(4) Uani 1 1 d . . . . .
C35 C 0.74702(12) 0.15547(11) 0.26570(11) 0.0164(3) Uani 1 1 d . . . . .
C36 C 0.80474(12) 0.20562(12) 0.20630(11) 0.0180(3) Uani 1 1 d . . . . .
H36 H 0.7836 0.2670 0.2005 0.022 Uiso 1 1 calc R U . . .
C37 C 0.89202(12) 0.16847(12) 0.15555(12) 0.0203(3) Uani 1 1 d . . . . .
C38 C 0.92712(13) 0.08007(13) 0.16180(12) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.9865 0.0547 0.1267 0.026 Uiso 1 1 calc R U . . .
C39 C 0.87249(13) 0.02981(12) 0.22116(12) 0.0204(3) Uani 1 1 d . . . . .
C40 C 0.78479(12) 0.06660(11) 0.27147(11) 0.0183(3) Uani 1 1 d . . . . .
H40 H 0.7491 0.0299 0.3113 0.022 Uiso 1 1 calc R U . . .
C41 C 0.94889(14) 0.22788(15) 0.09490(14) 0.0281(4) Uani 1 1 d . . . . .
C42 C 0.90453(14) -0.06712(13) 0.23088(14) 0.0267(3) Uani 1 1 d . . . . .
B1 B 0.63789(13) 0.19136(12) 0.31757(12) 0.0161(3) Uani 1 1 d . . . . .
F13A F 0.3434(4) 0.2129(4) 0.5836(6) 0.049(2) Uani 0.293(5) 1 d . . P A 2
F14A F 0.3423(4) 0.0542(3) 0.5526(6) 0.051(2) Uani 0.293(5) 1 d . . P A 2
F15A F 0.3954(4) 0.1581(8) 0.6991(4) 0.073(4) Uani 0.293(5) 1 d . . P A 2
F19A F 1.0272(9) 0.2988(12) 0.1547(7) 0.067(3) Uani 0.41(2) 1 d . . P B 2
F20A F 1.0046(12) 0.1728(10) 0.0247(9) 0.077(3) Uani 0.41(2) 1 d . . P B 2
F21A F 0.8927(9) 0.2756(15) 0.0576(15) 0.085(5) Uani 0.41(2) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C1 S1 C2 96.67(10) .
C1 S2 C3 96.93(9) .
S1 C1 S2 114.21(11) .
C1 C1 S1 122.67(18) 2_565
C1 C1 S2 123.12(18) 2_565
C3 C2 S1 116.12(17) .
C3 C2 C4 127.2(2) .
C4 C2 S1 116.63(17) .
C2 C3 S2 116.08(16) .
C2 C3 C5 127.6(2) .
C5 C3 S2 116.32(15) .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4B 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5B 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C6 S3 C7 96.16(8) .
C6 S4 C8 96.30(8) .
S4 C6 S3 114.65(9) .
C6 C6 S3 122.47(17) 2_566
C6 C6 S4 122.88(17) 2_566
C8 C7 S3 116.59(13) .
C8 C7 C9 126.05(16) .
C9 C7 S3 117.33(12) .
C7 C8 S4 116.24(13) .
C7 C8 C10 126.03(16) .
C10 C8 S4 117.71(13) .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C8 C10 H10A 109.5 .
C8 C10 H10B 109.5 .
C8 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 B1 120.88(13) .
C16 C11 C12 115.71(14) .
C16 C11 B1 123.37(14) .
C11 C12 H12 118.9 .
C13 C12 C11 122.26(15) .
C13 C12 H12 118.9 .
C12 C13 C17 118.37(16) .
C14 C13 C12 120.89(16) .
C14 C13 C17 120.68(15) .
C13 C14 H14 121.1 .
C15 C14 C13 117.86(15) .
C15 C14 H14 121.1 .
C14 C15 C16 121.21(15) .
C14 C15 C18 120.49(15) .
C16 C15 C18 118.30(16) .
C11 C16 H16 119.0 .
C15 C16 C11 122.04(15) .
C15 C16 H16 119.0 .
F1 C17 F3 104.86(18) .
F1 C17 C13 113.36(15) .
F2 C17 F1 107.42(17) .
F2 C17 F3 105.21(17) .
F2 C17 C13 113.54(18) .
F3 C17 C13 111.75(16) .
F4 C18 F5 106.37(15) .
F4 C18 F6 106.87(14) .
F4 C18 C15 113.02(17) .
F5 C18 C15 112.01(14) .
F6 C18 F5 105.26(16) .
F6 C18 C15 112.75(14) .
C20 C19 C24 115.57(14) .
C20 C19 B1 122.48(13) .
C24 C19 B1 121.75(13) .
C19 C20 H20 118.8 .
C21 C20 C19 122.31(15) .
C21 C20 H20 118.8 .
C20 C21 C25 118.87(15) .
C22 C21 C20 120.98(15) .
C22 C21 C25 120.14(15) .
C21 C22 H22 121.0 .
C21 C22 C23 117.91(15) .
C23 C22 H22 121.0 .
C22 C23 C26 118.65(16) .
C24 C23 C22 121.09(15) .
C24 C23 C26 120.23(16) .
C19 C24 H24 118.9 .
C23 C24 C19 122.12(15) .
C23 C24 H24 118.9 .
F7 C25 F8 105.68(16) .
F7 C25 F9 106.07(14) .
F7 C25 C21 112.92(14) .
F8 C25 F9 106.31(15) .
F8 C25 C21 112.42(13) .
F9 C25 C21 112.86(16) .
F10 C26 C23 112.38(16) .
F11 C26 F10 106.25(17) .
F11 C26 C23 112.48(16) .
F12 C26 F10 105.36(17) .
F12 C26 F11 106.17(17) .
F12 C26 C23 113.59(16) .
C28 C27 B1 120.54(13) .
C32 C27 C28 115.42(13) .
C32 C27 B1 123.99(13) .
C27 C28 H28 118.8 .
C29 C28 C27 122.44(15) .
C29 C28 H28 118.8 .
C28 C29 C30 120.98(14) .
C28 C29 C33 119.57(14) .
C30 C29 C33 119.45(14) .
C29 C30 H30 121.1 .
C31 C30 C29 117.70(14) .
C31 C30 H30 121.1 .
C30 C31 C32 121.00(15) .
C30 C31 C34 120.20(15) .
C32 C31 C34 118.76(15) .
C27 C32 H32 118.8 .
C31 C32 C27 122.38(15) .
C31 C32 H32 118.8 .
F13 C33 F15 105.82(18) .
F13 C33 C29 110.68(15) .
F14 C33 F13 108.2(2) .
F14 C33 F15 107.42(19) .
F14 C33 C29 113.32(15) .
F15 C33 C29 111.10(15) .
F13A C33 C29 114.3(2) .
F14A C33 C29 114.9(2) .
F14A C33 F13A 99.2(4) .
F15A C33 C29 119.0(3) .
F15A C33 F13A 102.9(4) .
F15A C33 F14A 104.0(4) .
F16 C34 C31 111.78(17) .
F17 C34 F16 104.71(17) .
F17 C34 F18 108.49(18) .
F17 C34 C31 112.94(15) .
F18 C34 F16 104.99(16) .
F18 C34 C31 113.29(16) .
C36 C35 B1 123.12(13) .
C40 C35 C36 115.07(14) .
C40 C35 B1 121.64(13) .
C35 C36 H36 118.9 .
C37 C36 C35 122.22(14) .
C37 C36 H36 118.9 .
C36 C37 C41 118.24(14) .
C38 C37 C36 121.54(14) .
C38 C37 C41 120.21(14) .
C37 C38 H38 121.3 .
C37 C38 C39 117.46(14) .
C39 C38 H38 121.3 .
C38 C39 C40 121.02(14) .
C38 C39 C42 120.82(15) .
C40 C39 C42 118.15(14) .
C35 C40 H40 118.7 .
C39 C40 C35 122.68(14) .
C39 C40 H40 118.7 .
F19 C41 F21 103.1(5) .
F19 C41 C37 113.5(2) .
F20 C41 F19 109.2(5) .
F20 C41 F21 103.7(5) .
F20 C41 C37 114.4(4) .
F21 C41 C37 111.9(4) .
F19A C41 C37 109.7(3) .
F20A C41 C37 113.9(6) .
F20A C41 F19A 99.2(7) .
F21A C41 C37 115.1(4) .
F21A C41 F19A 107.4(6) .
F21A C41 F20A 110.3(7) .
F22 C42 F23 106.05(15) .
F22 C42 F24 106.88(14) .
F22 C42 C39 113.69(15) .
F23 C42 C39 112.22(13) .
F24 C42 F23 105.29(15) .
F24 C42 C39 112.13(14) .
C11 B1 C19 110.45(12) .
C11 B1 C27 108.53(11) .
C11 B1 C35 109.88(12) .
C27 B1 C19 107.84(12) .
C35 B1 C19 108.45(11) .
C35 B1 C27 111.68(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7096(19) .
S1 C2 1.739(2) .
S2 C1 1.7110(18) .
S2 C3 1.731(2) .
C1 C1 1.381(4) 2_565
C2 C3 1.345(3) .
C2 C4 1.501(3) .
C3 C5 1.498(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
S3 C6 1.7166(17) .
S3 C7 1.7335(17) .
S4 C6 1.7159(17) .
S4 C8 1.7343(17) .
C6 C6 1.385(3) 2_566
C7 C8 1.346(2) .
C7 C9 1.495(2) .
C8 C10 1.494(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
F1 C17 1.331(2) .
F2 C17 1.324(2) .
F3 C17 1.339(3) .
F4 C18 1.334(2) .
F5 C18 1.340(2) .
F6 C18 1.339(2) .
F7 C25 1.325(2) .
F8 C25 1.331(2) .
F9 C25 1.333(2) .
F10 C26 1.339(2) .
F11 C26 1.336(2) .
F12 C26 1.331(2) .
F13 C33 1.313(2) .
F14 C33 1.304(2) .
F15 C33 1.330(2) .
F16 C34 1.345(2) .
F17 C34 1.329(3) .
F18 C34 1.331(2) .
F19 C41 1.320(5) .
F20 C41 1.296(6) .
F21 C41 1.346(6) .
F22 C42 1.326(2) .
F23 C42 1.341(2) .
F24 C42 1.337(2) .
C11 C12 1.401(2) .
C11 C16 1.397(2) .
C11 B1 1.637(2) .
C12 H12 0.9500 .
C12 C13 1.390(2) .
C13 C14 1.388(2) .
C13 C17 1.493(3) .
C14 H14 0.9500 .
C14 C15 1.378(3) .
C15 C16 1.395(2) .
C15 C18 1.494(2) .
C16 H16 0.9500 .
C19 C20 1.397(2) .
C19 C24 1.405(2) .
C19 B1 1.647(2) .
C20 H20 0.9500 .
C20 C21 1.394(2) .
C21 C22 1.380(2) .
C21 C25 1.494(2) .
C22 H22 0.9500 .
C22 C23 1.388(2) .
C23 C24 1.387(2) .
C23 C26 1.493(3) .
C24 H24 0.9500 .
C27 C28 1.403(2) .
C27 C32 1.395(2) .
C27 B1 1.641(2) .
C28 H28 0.9500 .
C28 C29 1.386(2) .
C29 C30 1.390(2) .
C29 C33 1.494(2) .
C30 H30 0.9500 .
C30 C31 1.383(2) .
C31 C32 1.395(2) .
C31 C34 1.495(3) .
C32 H32 0.9500 .
C33 F13A 1.397(5) .
C33 F14A 1.326(4) .
C33 F15A 1.317(4) .
C35 C36 1.402(2) .
C35 C40 1.401(2) .
C35 B1 1.640(2) .
C36 H36 0.9500 .
C36 C37 1.392(2) .
C37 C38 1.382(2) .
C37 C41 1.493(2) .
C38 H38 0.9500 .
C38 C39 1.385(2) .
C39 C40 1.393(2) .
C39 C42 1.496(2) .
C40 H40 0.9500 .
C41 F19A 1.342(7) .
C41 F20A 1.302(9) .
C41 F21A 1.251(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
S1 C2 C3 S2 -0.2(2) .
S1 C2 C3 C5 179.03(17) .
C1 S1 C2 C3 0.01(19) .
C1 S1 C2 C4 178.7(2) .
C1 S2 C3 C2 0.27(18) .
C1 S2 C3 C5 -179.04(15) .
C2 S1 C1 S2 0.17(13) .
C2 S1 C1 C1 179.6(2) 2_565
C3 S2 C1 S1 -0.25(12) .
C3 S2 C1 C1 -179.7(2) 2_565
C4 C2 C3 S2 -178.7(2) .
C4 C2 C3 C5 0.6(4) .
S3 C7 C8 S4 -0.72(18) .
S3 C7 C8 C10 -179.46(14) .
C6 S3 C7 C8 -0.75(15) .
C6 S3 C7 C9 -178.91(13) .
C6 S4 C8 C7 1.80(15) .
C6 S4 C8 C10 -179.35(14) .
C7 S3 C6 S4 1.96(11) .
C7 S3 C6 C6 -177.1(2) 2_566
C8 S4 C6 S3 -2.27(11) .
C8 S4 C6 C6 176.8(2) 2_566
C9 C7 C8 S4 177.26(13) .
C9 C7 C8 C10 -1.5(3) .
C11 C12 C13 C14 -2.1(3) .
C11 C12 C13 C17 175.10(16) .
C12 C11 C16 C15 0.3(2) .
C12 C11 B1 C19 -45.99(18) .
C12 C11 B1 C27 -164.01(14) .
C12 C11 B1 C35 73.61(18) .
C12 C13 C14 C15 1.2(2) .
C12 C13 C17 F1 44.3(2) .
C12 C13 C17 F2 167.24(17) .
C12 C13 C17 F3 -74.0(2) .
C13 C14 C15 C16 0.4(2) .
C13 C14 C15 C18 -179.52(15) .
C14 C13 C17 F1 -138.54(18) .
C14 C13 C17 F2 -15.6(3) .
C14 C13 C17 F3 103.2(2) .
C14 C15 C16 C11 -1.2(2) .
C14 C15 C18 F4 -7.8(2) .
C14 C15 C18 F5 -127.90(18) .
C14 C15 C18 F6 113.59(18) .
C16 C11 C12 C13 1.3(2) .
C16 C11 B1 C19 136.41(15) .
C16 C11 B1 C27 18.4(2) .
C16 C11 B1 C35 -103.99(16) .
C16 C15 C18 F4 172.30(15) .
C16 C15 C18 F5 52.2(2) .
C16 C15 C18 F6 -66.4(2) .
C17 C13 C14 C15 -175.94(17) .
C18 C15 C16 C11 178.76(15) .
C19 C20 C21 C22 1.2(2) .
C19 C20 C21 C25 -177.76(14) .
C20 C19 C24 C23 0.9(2) .
C20 C19 B1 C11 154.11(13) .
C20 C19 B1 C27 -87.45(16) .
C20 C19 B1 C35 33.65(18) .
C20 C21 C22 C23 0.0(2) .
C20 C21 C25 F7 -55.0(2) .
C20 C21 C25 F8 64.5(2) .
C20 C21 C25 F9 -175.27(15) .
C21 C22 C23 C24 -0.7(2) .
C21 C22 C23 C26 -178.82(15) .
C22 C21 C25 F7 126.09(17) .
C22 C21 C25 F8 -114.44(19) .
C22 C21 C25 F9 5.8(2) .
C22 C23 C24 C19 0.2(2) .
C22 C23 C26 F10 82.2(2) .
C22 C23 C26 F11 -37.7(2) .
C22 C23 C26 F12 -158.29(16) .
C24 C19 C20 C21 -1.5(2) .
C24 C19 B1 C11 -31.23(18) .
C24 C19 B1 C27 87.21(16) .
C24 C19 B1 C35 -151.69(13) .
C24 C23 C26 F10 -95.9(2) .
C24 C23 C26 F11 144.20(17) .
C24 C23 C26 F12 23.6(2) .
C25 C21 C22 C23 178.92(14) .
C26 C23 C24 C19 178.34(15) .
C27 C28 C29 C30 -1.6(2) .
C27 C28 C29 C33 177.57(14) .
C28 C27 C32 C31 2.8(2) .
C28 C27 B1 C11 82.05(16) .
C28 C27 B1 C19 -37.61(17) .
C28 C27 B1 C35 -156.67(13) .
C28 C29 C30 C31 2.4(2) .
C28 C29 C33 F13 -96.2(2) .
C28 C29 C33 F14 25.5(3) .
C28 C29 C33 F15 146.52(19) .
C28 C29 C33 F13A -41.4(4) .
C28 C29 C33 F14A 72.3(5) .
C28 C29 C33 F15A -163.4(6) .
C29 C30 C31 C32 -0.6(2) .
C29 C30 C31 C34 -178.26(16) .
C30 C29 C33 F13 83.0(2) .
C30 C29 C33 F14 -155.3(2) .
C30 C29 C33 F15 -34.3(2) .
C30 C29 C33 F13A 137.8(4) .
C30 C29 C33 F14A -108.5(5) .
C30 C29 C33 F15A 15.8(6) .
C30 C31 C32 C27 -2.1(2) .
C30 C31 C34 F16 -131.63(17) .
C30 C31 C34 F17 110.6(2) .
C30 C31 C34 F18 -13.3(3) .
C32 C27 C28 C29 -0.9(2) .
C32 C27 B1 C11 -95.03(16) .
C32 C27 B1 C19 145.31(14) .
C32 C27 B1 C35 26.24(19) .
C32 C31 C34 F16 50.6(2) .
C32 C31 C34 F17 -67.2(2) .
C32 C31 C34 F18 168.99(17) .
C33 C29 C30 C31 -176.85(14) .
C34 C31 C32 C27 175.65(16) .
C35 C36 C37 C38 -0.6(2) .
C35 C36 C37 C41 -179.47(15) .
C36 C35 C40 C39 -0.7(2) .
C36 C35 B1 C11 -25.57(19) .
C36 C35 B1 C19 95.24(16) .
C36 C35 B1 C27 -146.06(14) .
C36 C37 C38 C39 -0.4(2) .
C36 C37 C41 F19 55.4(7) .
C36 C37 C41 F20 -178.4(5) .
C36 C37 C41 F21 -60.8(5) .
C36 C37 C41 F19A 91.4(9) .
C36 C37 C41 F20A -158.5(8) .
C36 C37 C41 F21A -29.7(12) .
C37 C38 C39 C40 0.8(2) .
C37 C38 C39 C42 179.23(15) .
C38 C37 C41 F19 -123.5(7) .
C38 C37 C41 F20 2.6(6) .
C38 C37 C41 F21 120.2(5) .
C38 C37 C41 F19A -87.5(9) .
C38 C37 C41 F20A 22.6(8) .
C38 C37 C41 F21A 151.3(12) .
C38 C39 C40 C35 -0.2(2) .
C38 C39 C42 F22 14.3(2) .
C38 C39 C42 F23 134.68(16) .
C38 C39 C42 F24 -107.05(19) .
C40 C35 C36 C37 1.0(2) .
C40 C35 B1 C11 159.40(13) .
C40 C35 B1 C19 -79.79(16) .
C40 C35 B1 C27 38.91(18) .
C40 C39 C42 F22 -167.17(15) .
C40 C39 C42 F23 -46.8(2) .
C40 C39 C42 F24 71.5(2) .
C41 C37 C38 C39 178.53(15) .
C42 C39 C40 C35 -178.74(14) .
B1 C11 C12 C13 -176.50(14) .
B1 C11 C16 C15 178.04(14) .
B1 C19 C20 C21 173.42(13) .
B1 C19 C24 C23 -174.15(14) .
B1 C27 C28 C29 -178.25(13) .
B1 C27 C32 C31 179.97(14) .
B1 C35 C36 C37 -174.29(14) .
B1 C35 C40 C39 174.75(14) .
